(Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine

C20H20BrN3OS — CID 162649560

IUPAC(Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine
SMILESCC/C(=N\N=c1/scc(-c2ccc(OC)cc2)n1C)c1cccc(Br)c1
InChIInChI=1S/C20H20BrN3OS/c1-4-18(15-6-5-7-16(21)12-15)22-23-20-24(2)19(13-26-20)14-8-10-17(25-3)11-9-14/h5-13H,4H2,1-3H3/b22-18+,23-20-
InChIKeyQIFRZLUUTXMNLF-KFFDWAPMSA-N
MW430.37 g/mol
LogP5.24
Rot. Bonds5

About (Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine

(Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine (PubChem CID 162649560) has the molecular formula C20H20BrN3OS and a molecular weight of 430.37 g/mol. Its IUPAC name is (Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine
PubChem CID162649560
Molecular FormulaC20H20BrN3OS
Molecular Weight430.37 g/mol
Exact Mass429.05
IUPAC Name(Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine
SMILESCC/C(=N\N=c1/scc(-c2ccc(OC)cc2)n1C)c1cccc(Br)c1
InChIInChI=1S/C20H20BrN3OS/c1-4-18(15-6-5-7-16(21)12-15)22-23-20-24(2)19(13-26-20)14-8-10-17(25-3)11-9-14/h5-13H,4H2,1-3H3/b22-18+,23-20-
InChIKeyQIFRZLUUTXMNLF-KFFDWAPMSA-N
XLogP5.24
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine?
The IUPAC name of (Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine (CID 162649560) is (Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine.
What is the SMILES notation for (Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine?
The canonical SMILES for (Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine is CC/C(=N\N=c1/scc(-c2ccc(OC)cc2)n1C)c1cccc(Br)c1.
What is the InChIKey of (Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine?
The InChIKey is QIFRZLUUTXMNLF-KFFDWAPMSA-N. The full InChI is InChI=1S/C20H20BrN3OS/c1-4-18(15-6-5-7-16(21)12-15)22-23-20-24(2)19(13-26-20)14-8-10-17(25-3)11-9-14/h5-13H,4H2,1-3H3/b22-18+,23-20-.
What are the key properties of (Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine?
(Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine has a molecular weight of 430.37 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 162649560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).